Study on the methane dehydrogenation reaction catalyzed by triangular transition metal: a theoretical research

The relative stability, reaction potential energy surface, naturally bonded orbit (NBO) charge analysis, and kinetic properties of triangular transition metal catalysts in methane dehydrogenation reaction were studied by density functional theory calculation. The calculation results indicate that the process of triangular metal adsorption of methane is physical adsorption, and the main products of the reaction are hydrogen and carbon-based materials. This reaction is a multicomponent reaction. NBO charge analysis indicates the feasibility of the catalytic reaction of methane dehydrogenation. We also calculated the rate constant which indicates that the rate constant has a positive temperature dependence. Our calculations show that the reaction is an exothermic reaction catalyzed by triangular transition metal catalyzer.